2-[6-[[(1R,2S)-2-hydroxycyclobutyl]amino]-4-[(2R)-1-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C24H27F3N6O2 — CID 165379316

IUPAC2-[6-[[(1R,2S)-2-hydroxycyclobutyl]amino]-4-[(2R)-1-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@H](CC1=NNCN1C)c1cc(N[C@@H]2CC[C@@H]2O)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C24H27F3N6O2/c1-13(8-22-31-28-12-32(22)2)14-9-20(29-18-6-7-19(18)34)30-21(10-14)33-11-16-15(23(33)35)4-3-5-17(16)24(25,26)27/h3-5,9-10,13,18-19,28,34H,6-8,11-12H2,1-2H3,(H,29,30)/t13-,18-,19+/m1/s1
InChIKeyMBACIPFIYJDQQV-ZNOIYHFQSA-N
MW488.51 g/mol
LogP3.50
Rot. Bonds6

About 2-[6-[[(1R,2S)-2-hydroxycyclobutyl]amino]-4-[(2R)-1-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[6-[[(1R,2S)-2-hydroxycyclobutyl]amino]-4-[(2R)-1-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 165379316) has the molecular formula C24H27F3N6O2 and a molecular weight of 488.51 g/mol. Its IUPAC name is 2-[6-[[(1R,2S)-2-hydroxycyclobutyl]amino]-4-[(2R)-1-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[6-[[(1R,2S)-2-hydroxycyclobutyl]amino]-4-[(2R)-1-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID165379316
Molecular FormulaC24H27F3N6O2
Molecular Weight488.51 g/mol
Exact Mass488.21
IUPAC Name2-[6-[[(1R,2S)-2-hydroxycyclobutyl]amino]-4-[(2R)-1-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@H](CC1=NNCN1C)c1cc(N[C@@H]2CC[C@@H]2O)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C24H27F3N6O2/c1-13(8-22-31-28-12-32(22)2)14-9-20(29-18-6-7-19(18)34)30-21(10-14)33-11-16-15(23(33)35)4-3-5-17(16)24(25,26)27/h3-5,9-10,13,18-19,28,34H,6-8,11-12H2,1-2H3,(H,29,30)/t13-,18-,19+/m1/s1
InChIKeyMBACIPFIYJDQQV-ZNOIYHFQSA-N
XLogP3.50
TPSA93.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[6-[[(1R,2S)-2-hydroxycyclobutyl]amino]-4-[(2R)-1-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R,2S)-2-hydroxycyclobutyl]amino]-4-[(2R)-1-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[6-[[(1R,2S)-2-hydroxycyclobutyl]amino]-4-[(2R)-1-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 165379316) is 2-[6-[[(1R,2S)-2-hydroxycyclobutyl]amino]-4-[(2R)-1-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[6-[[(1R,2S)-2-hydroxycyclobutyl]amino]-4-[(2R)-1-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[6-[[(1R,2S)-2-hydroxycyclobutyl]amino]-4-[(2R)-1-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is C[C@H](CC1=NNCN1C)c1cc(N[C@@H]2CC[C@@H]2O)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 2-[6-[[(1R,2S)-2-hydroxycyclobutyl]amino]-4-[(2R)-1-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is MBACIPFIYJDQQV-ZNOIYHFQSA-N. The full InChI is InChI=1S/C24H27F3N6O2/c1-13(8-22-31-28-12-32(22)2)14-9-20(29-18-6-7-19(18)34)30-21(10-14)33-11-16-15(23(33)35)4-3-5-17(16)24(25,26)27/h3-5,9-10,13,18-19,28,34H,6-8,11-12H2,1-2H3,(H,29,30)/t13-,18-,19+/m1/s1.
What are the key properties of 2-[6-[[(1R,2S)-2-hydroxycyclobutyl]amino]-4-[(2R)-1-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[6-[[(1R,2S)-2-hydroxycyclobutyl]amino]-4-[(2R)-1-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 488.51 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1R,2S)-2-hydroxycyclobutyl]amino]-4-[(2R)-1-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 165379316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).